3-[2-(prop-2-en-1-yl)phenoxymethyl]piperidine hydrochloride

• ChemBase ID: 20681
• Molecular Formular: C15H22ClNO
• Molecular Mass: 267.79428
• Monoisotopic Mass: 267.13899201
• SMILES: N1CC(COc2ccccc2CC=C)CCC1.Cl
• Canonical SMILES: C=CCc1ccccc1OCC1CCCNC1.Cl
• InChI: InChI=1S/C15H21NO.ClH/c1-2-6-14-8-3-4-9-15(14)17-12-13-7-5-10-16-11-13;/h2-4,8-9,13,16H,1,5-7,10-12H2;1H
• InChIKey: QPFORULWJQQXCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(prop-2-en-1-yl)phenoxymethyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-(prop-2-en-1-yl)phenoxymethyl]piperidine hydrochloride
• Synonyms: 3-[(2-Allylphenoxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD12405032
• PubChem SID: 160983988
• PubChem CID: 46735615

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16182625
• LogD (pH = 7.4): 0.495761
• Log P: 3.060061
• Molar Refractivity: 71.6841 cm^3
• Polarizability: 28.172434 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false